(2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(1,3-diaminopropan-2-ylamino)-6-(hydroxymethyl)oxane-3,4-diol

C24H49N7O11 — CID 140891153

About (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(1,3-diaminopropan-2-ylamino)-6-(hydroxymethyl)oxane-3,4-diol

(2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(1,3-diaminopropan-2-ylamino)-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 140891153) has the molecular formula C24H49N7O11 and a molecular weight of 611.69 g/mol. Its IUPAC name is (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(1,3-diaminopropan-2-ylamino)-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(1,3-diaminopropan-2-ylamino)-6-(hydroxymethyl)oxane-3,4-diol
• PubChem CID: 140891153
• Molecular Formula: C24H49N7O11
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.35
• IUPAC Name: (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(1,3-diaminopropan-2-ylamino)-6-(hydroxymethyl)oxane-3,4-diol
• SMILES: CNC1C(O[C@H]2OC(CO)[C@@H](NC(CN)CN)[C@H](O)C2O)O[C@H]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)[C@H]3O)OC2C1O
• InChI: InChI=1S/C24H49N7O11/c1-30-14-17(35)21-11(3-10(29)22(41-21)40-20-9(28)2-8(27)15(33)18(20)36)38-23(14)42-24-19(37)16(34)13(12(6-32)39-24)31-7(4-25)5-26/h7-24,30-37H,2-6,25-29H2,1H3/t8-,9?,10?,11+,12?,13-,14?,15?,16+,17?,18-,19?,20-,21?,22+,23?,24-/m1/s1
• InChIKey: FQTBZQJVOVGPNZ-WWSZTRPDSA-N
• XLogP: -8.03
• TPSA: 321.69 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	-8.03
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(1,3-diaminopropan-2-ylamino)-6-(hydroxymethyl)oxane-3,4-diol?

The IUPAC name of (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(1,3-diaminopropan-2-ylamino)-6-(hydroxymethyl)oxane-3,4-diol (CID 140891153) is (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(1,3-diaminopropan-2-ylamino)-6-(hydroxymethyl)oxane-3,4-diol.

What is the SMILES notation for (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(1,3-diaminopropan-2-ylamino)-6-(hydroxymethyl)oxane-3,4-diol?

The canonical SMILES for (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(1,3-diaminopropan-2-ylamino)-6-(hydroxymethyl)oxane-3,4-diol is CNC1C(O[C@H]2OC(CO)[C@@H](NC(CN)CN)[C@H](O)C2O)O[C@H]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)[C@H]3O)OC2C1O.

What is the InChIKey of (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(1,3-diaminopropan-2-ylamino)-6-(hydroxymethyl)oxane-3,4-diol?

The InChIKey is FQTBZQJVOVGPNZ-WWSZTRPDSA-N. The full InChI is InChI=1S/C24H49N7O11/c1-30-14-17(35)21-11(3-10(29)22(41-21)40-20-9(28)2-8(27)15(33)18(20)36)38-23(14)42-24-19(37)16(34)13(12(6-32)39-24)31-7(4-25)5-26/h7-24,30-37H,2-6,25-29H2,1H3/t8-,9?,10?,11+,12?,13-,14?,15?,16+,17?,18-,19?,20-,21?,22+,23?,24-/m1/s1.

What are the key properties of (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(1,3-diaminopropan-2-ylamino)-6-(hydroxymethyl)oxane-3,4-diol?

(2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(1,3-diaminopropan-2-ylamino)-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 611.69 g/mol, XLogP of -8.03, 10 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-2-[[(6S,8aS)-7-amino-6-[(1R,2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-(1,3-diaminopropan-2-ylamino)-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 140891153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).